4-prop-2-enyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C9H9N3S2 — CID 706132

IUPAC4-prop-2-enyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C9H9N3S2/c1-2-5-12-8(10-11-9(12)13)7-4-3-6-14-7/h2-4,6H,1,5H2,(H,11,13)
InChIKeyPKFGYLPKWBDFLD-UHFFFAOYSA-N
MW223.33 g/mol
LogP2.86
Rot. Bonds3

About 4-prop-2-enyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-prop-2-enyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 706132) has the molecular formula C9H9N3S2 and a molecular weight of 223.33 g/mol. Its IUPAC name is 4-prop-2-enyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-prop-2-enyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID706132
Molecular FormulaC9H9N3S2
Molecular Weight223.33 g/mol
Exact Mass223.02
IUPAC Name4-prop-2-enyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C9H9N3S2/c1-2-5-12-8(10-11-9(12)13)7-4-3-6-14-7/h2-4,6H,1,5H2,(H,11,13)
InChIKeyPKFGYLPKWBDFLD-UHFFFAOYSA-N
XLogP2.86
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-prop-2-enyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-prop-2-enyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 706132) is 4-prop-2-enyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-prop-2-enyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-prop-2-enyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of 4-prop-2-enyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is PKFGYLPKWBDFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S2/c1-2-5-12-8(10-11-9(12)13)7-4-3-6-14-7/h2-4,6H,1,5H2,(H,11,13).
What are the key properties of 4-prop-2-enyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-prop-2-enyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 223.33 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 706132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).